2-methanesulfonyl-1-(4-methanesulfonylphenyl)ethan-1-one

• ChemBase ID: 43244
• Molecular Formular: C10H12O5S2
• Molecular Mass: 276.32928
• Monoisotopic Mass: 276.01261548
• SMILES: S(=O)(=O)(c1ccc(C(=O)CS(=O)(=O)C)cc1)C
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)C)CS(=O)(=O)C
• InChI: InChI=1S/C10H12O5S2/c1-16(12,13)7-10(11)8-3-5-9(6-4-8)17(2,14)15/h3-6H,7H2,1-2H3
• InChIKey: YCFVVANKXJSWQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methanesulfonyl-1-(4-methanesulfonylphenyl)ethan-1-one
• IUPAC Traditional name: 2-methanesulfonyl-1-(4-methanesulfonylphenyl)ethanone
• Synonyms: 2-(Methylsulfonyl)-1-[4-(methylsulfonyl)phenyl]-1-ethanone

Database IDs

• MDL Number: MFCD09607917
• PubChem SID: 162048007
• PubChem CID: 24213802

CALCULATED PROPERTIES

• Acid pKa: 9.85416
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.77189237
• LogD (pH = 7.4): -0.7733947
• Log P: -0.7718732
• Molar Refractivity: 64.1893 cm^3
• Polarizability: 26.166233 Å^3
• Polar Surface Area: 85.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 207 - 209 °C; 207-209°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%